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LiEr3Pd2

Alexandria ALEX

Alex-ID: agm032979201 · Space group: Cmmm (#65)

Basic Information

Formula
LiEr3Pd2
Alex-ID
agm032979201
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
129.62
ų
Cell a
7.7454
Å
Cell b
7.7454
Å
Cell c
3.5967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr3Pd2
Li
1.00 · 16.7%
Er
3.00 · 50.0%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.6100
eV/atom
Corrected total energy
-29.6478
eV
Raw total energy
-29.6478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
2.9654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Er2Pd ErPd Li

Computed at

2025-04-13 16:31:24

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032979201).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm032979201
data_agm032979201
_cell_length_a     7.74541
_cell_length_b     7.74541
_cell_length_c     3.59668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07885
_cell_volume       129.61636
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.67266 0.32734 0.00000 1.00000
  Er3 Er 0.32734 0.67266 0.00000 1.00000
  Pd1 Pd 0.16143 0.83857 0.50000 1.00000
  Pd2 Pd 0.83857 0.16143 0.50000 1.00000
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